CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183615 (98419)

Formula C₃₀H₄₄O₇

MW 516.67

InChIKey FBXCZFKRVKDTMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 4.3834

PSA 91.29

MR 137.022

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.39403

PM7_Total_Energy_ev -6348.36195

PM7_Electronic_Energy_ev -68710.34696

PM7_Dipole_Debye 6.14488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev 1.098

PM7_COSMO_Area_square_ang 478.91

PM7_COSMO_Volue_cubic_ang 634.47

PM7_Electron_Affinity_ev -1.098

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 11.098

PM7_Global_Hardness_ev 5.549

PM7_Global_Softness_ev 0.18021265092809516

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.38725

PM7_Electrophilicity_ev 1.7851325464047576

OPENEYE_Name [(1~{R},3~{S},3'~{S},4~{S},5~{S},8~{R},10~{S},13~{S},14~{S},16~{S},18~{S},19~{R},22~{R})-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxo-spiro[17,20-dioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosane-18,5'-tetrahydrofuran]-8-yl] acetate

SMILES C1(=O)C23CC(C4C(C2CC5C3C(O1)(C6(O5)CC(C(O6)(C)C)C)C)CCC7C4(CCC(C7)OC(=O)C)C)O

Canonical_SMILES CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23[C@H]1C[C@H]1[C@@H]3[C@](OC2=O)(C)[C@]2(O1)C[C@@H](C(O2)(C)C)C)C

InChI 1/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3

InChI_3D 1S/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,27-,28+,29+,30-/m0/s1

AuxInfo 1/0/N:26,25,29,30,27,28,3,4,5,6,8,7,9,10,16,2,11,18,12,13,19,17,14,15,1,24,21,22,20,23,32,36,31,37,34,33,35/E:(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;;s3s8;s4;s7s12;s12;;s9;s7s15;s5s8;s10s14;s1s10s13s15;s6s11s14;s15;s9s22;s16;s2;s16;s21;s22;s24;s24;d1;d2;s1s22;s17s23;s23s24;s19;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;/rC:;-6.6415,-2.7253,0;-3.7541,1.3132,0;-2.8406,1.7199,0;-4.0677,-1.6704,0;-3.1542,-1.2637,0;-.809,2.4899,0;-4.7722,-.0881,0;2.4271,.5878,0;-.4135,-.0435,0;-3.8587,.3186,0;-2.0316,1.1321,0;-1.118,1.5388,0;-2.1361,.1376,0;.5,1.5388,0;3.4271,.5878,0;.191,2.4899,0;-4.8767,-1.0826,0;-1.3271,-.4502,0;-.309,.9511,0;-3.0497,-.2692,0;1.309,.9511,0;2.118,1.5388,0;3.7361,1.5388,0;-7.0798,-3.6241,0;3.2441,-1.1526,0;-3.9632,-.6759,0;1.309,1.9511,0;4.2361,2.4049,0;5.3348,.827,0;-.5878,-.809,0;-7.2007,-1.8962,0;1,0,0;1.809,2.4899,0;2.9271,2.1266,0;-.3485,-1.901,0;-5.6439,-2.6555,0;-4.2529,1.2783,0;-3.8751,1.7983,0;-3.1202,2.1344,0;-2.4809,2.0672,0;-3.7881,-2.0849,0;-4.4274,-2.0177,0;-2.6554,-1.2288,0;-3.0332,-1.7488,0;-1.2981,2.5939,0;-.7568,2.9872,0;-5.271,-.123,0;-4.8932,.397,0;2.4793,.0905,0;1.938,.4838,0;.0852,-.0086,0;-.2926,-.5286,0;-3.4019,.522,0;-2.4884,.9287,0;-1.4896,1.8734,0;-1.6793,.341,0;.5,1.0388,0;3.9161,.4838,0;.0365,2.9654,0;-5.3574,-.9448,0;-1.6868,-.7975,0;-7.5292,-3.4049,0;-6.6304,-3.8433,0;-7.299,-4.0735,0;3.7414,-1.2049,0;2.7469,-1.1004,0;3.1919,-1.6499,0;-4.1666,-.2191,0;-3.7598,-1.1327,0;-4.42,-.8793,0;.809,1.9511,0;1.809,1.9511,0;1.309,2.4511,0;3.8031,2.6549,0;4.6691,2.1549,0;4.4861,2.8379,0;5.5381,1.2838,0;5.1314,.3703,0;5.7915,.6237,0;-.5677,-2.3504,0;

Duplicates ChEBI183615

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183615.sdf

Formula	C₃₀H₄₄O₇
MW	516.67
InChIKey	FBXCZFKRVKDTMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	4.3834
PSA	91.29
MR	137.022
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.39403
PM7_Total_Energy_ev	-6348.36195
PM7_Electronic_Energy_ev	-68710.34696
PM7_Dipole_Debye	6.14488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	1.098
PM7_COSMO_Area_square_ang	478.91
PM7_COSMO_Volue_cubic_ang	634.47
PM7_Electron_Affinity_ev	-1.098
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	11.098
PM7_Global_Hardness_ev	5.549
PM7_Global_Softness_ev	0.18021265092809516
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.38725
PM7_Electrophilicity_ev	1.7851325464047576
OPENEYE_Name	[(1~{R},3~{S},3'~{S},4~{S},5~{S},8~{R},10~{S},13~{S},14~{S},16~{S},18~{S},19~{R},22~{R})-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxo-spiro[17,20-dioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosane-18,5'-tetrahydrofuran]-8-yl] acetate
SMILES	C1(=O)C23CC(C4C(C2CC5C3C(O1)(C6(O5)CC(C(O6)(C)C)C)C)CCC7C4(CCC(C7)OC(=O)C)C)O
Canonical_SMILES	CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23[C@H]1C[C@H]1[C@@H]3[C@](OC2=O)(C)[C@]2(O1)C[C@@H](C(O2)(C)C)C)C
InChI	1/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3
InChI_3D	1S/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,27-,28+,29+,30-/m0/s1
AuxInfo	1/0/N:26,25,29,30,27,28,3,4,5,6,8,7,9,10,16,2,11,18,12,13,19,17,14,15,1,24,21,22,20,23,32,36,31,37,34,33,35/E:(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;;s3s8;s4;s7s12;s12;;s9;s7s15;s5s8;s10s14;s1s10s13s15;s6s11s14;s15;s9s22;s16;s2;s16;s21;s22;s24;s24;d1;d2;s1s22;s17s23;s23s24;s19;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;/rC:;-6.6415,-2.7253,0;-3.7541,1.3132,0;-2.8406,1.7199,0;-4.0677,-1.6704,0;-3.1542,-1.2637,0;-.809,2.4899,0;-4.7722,-.0881,0;2.4271,.5878,0;-.4135,-.0435,0;-3.8587,.3186,0;-2.0316,1.1321,0;-1.118,1.5388,0;-2.1361,.1376,0;.5,1.5388,0;3.4271,.5878,0;.191,2.4899,0;-4.8767,-1.0826,0;-1.3271,-.4502,0;-.309,.9511,0;-3.0497,-.2692,0;1.309,.9511,0;2.118,1.5388,0;3.7361,1.5388,0;-7.0798,-3.6241,0;3.2441,-1.1526,0;-3.9632,-.6759,0;1.309,1.9511,0;4.2361,2.4049,0;5.3348,.827,0;-.5878,-.809,0;-7.2007,-1.8962,0;1,0,0;1.809,2.4899,0;2.9271,2.1266,0;-.3485,-1.901,0;-5.6439,-2.6555,0;-4.2529,1.2783,0;-3.8751,1.7983,0;-3.1202,2.1344,0;-2.4809,2.0672,0;-3.7881,-2.0849,0;-4.4274,-2.0177,0;-2.6554,-1.2288,0;-3.0332,-1.7488,0;-1.2981,2.5939,0;-.7568,2.9872,0;-5.271,-.123,0;-4.8932,.397,0;2.4793,.0905,0;1.938,.4838,0;.0852,-.0086,0;-.2926,-.5286,0;-3.4019,.522,0;-2.4884,.9287,0;-1.4896,1.8734,0;-1.6793,.341,0;.5,1.0388,0;3.9161,.4838,0;.0365,2.9654,0;-5.3574,-.9448,0;-1.6868,-.7975,0;-7.5292,-3.4049,0;-6.6304,-3.8433,0;-7.299,-4.0735,0;3.7414,-1.2049,0;2.7469,-1.1004,0;3.1919,-1.6499,0;-4.1666,-.2191,0;-3.7598,-1.1327,0;-4.42,-.8793,0;.809,1.9511,0;1.809,1.9511,0;1.309,2.4511,0;3.8031,2.6549,0;4.6691,2.1549,0;4.4861,2.8379,0;5.5381,1.2838,0;5.1314,.3703,0;5.7915,.6237,0;-.5677,-2.3504,0;
Duplicates	ChEBI183615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183615.sdf